LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-739-g2644e7f6fa-modified)
  using 1 OpenMP thread(s) per MPI task

# ----------------- Settings Section -----------------

units           metal
boundary        p p p
neigh_modify    delay 0 every 1 check yes

atom_style      full
bond_style      harmonic
angle_style     charmm
dihedral_style  charmm
improper_style  harmonic
pair_style      hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 momb 12.0 0.75 20.0 morse 5.5
kspace_style    pppm 1e-5

# ----------------- Atom Definition Section -----------------

read_data system.data
Reading data file ...
  orthogonal box = (0 0 0) to (53.6198 53.6198 160)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  18146 atoms
  scanning bonds ...
  4 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  13 = max dihedrals/atom
  scanning impropers ...
  1 = max impropers/atom
  orthogonal box = (0 0 0) to (53.6198 53.6198 160)
  1 by 1 by 1 MPI processor grid
  reading bonds ...
  12694 bonds
  reading angles ...
  19786 angles
  reading dihedrals ...
  29690 dihedrals
  reading impropers ...
  5 impropers
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     4 = max # of 1-2 neighbors
     8 = max # of 1-3 neighbors
    20 = max # of 1-4 neighbors
    23 = max # of special neighbors
  special bonds CPU = 0.004 seconds
  read_data CPU = 0.122 seconds

pair_coeff   *   *  eam/fs Ag_O1X5.5_O2X0.55.eam.fs NULL NULL NULL NULL NULL NULL NULL NULL NULL NULL O1 NULL NULL NULL O2 Ag
pair_coeff  1*4   16     morse   0.00480  1.30   1.94 # HGA1, HGA2, HGA3
pair_coeff    5   16     morse   0.00722  1.14   4.85 # CG2R53
pair_coeff  6*8   16     morse   0.00244  1.01   4.92 # CG311, CG321, CG331
pair_coeff    9   16     morse   0.00230  1.03   4.92 # CG3C52
pair_coeff   10   16     morse   0.00492  1.76   3.26 # NG2R53
pair_coeff   11   16     morse   0.00325  3.34   2.65 # OG2D1
pair_coeff   12   16     morse   0.00480  1.30   1.94 # HCA2
pair_coeff   13   16     morse   0.00448  1.06   2.13 # HCP1
pair_coeff   14   16     morse   0.00216  1.26   4.99 # CC32A
pair_coeff   15   16     morse   0.00217  2.09   3.43 # OC311
pair_coeff  1*4   16     momb    0.0 1.0 1.0 10.2847 2.361 # H
pair_coeff  5*9   16     momb    0.0 1.0 1.0 36.3619 2.812 # C
pair_coeff   10   16     momb    0.0 1.0 1.0 30.4846 2.757 # N
pair_coeff   11   16     momb    0.0 1.0 1.0 22.9973 2.702 # O
pair_coeff   12   16     momb    0.0 1.0 1.0 10.2847 2.361 # HCA2
pair_coeff   13   16     momb    0.0 1.0 1.0 10.2847 2.361 # HCP1
pair_coeff   14   16     momb    0.0 1.0 1.0 36.3619 2.812 # CC32A
pair_coeff   15   16     momb    0.0 1.0 1.0 22.9973 2.702 # OC311

# arithmetic mixing for CHARMM pair coeffs
pair_coeff   1   1  lj/charmm/coul/long    0.001520  2.387609  0.001520  2.387609 #HRA2  HRA2
pair_coeff   1   2  lj/charmm/coul/long    0.001722  2.387609  0.001722  2.387609 #HRA2  HGA1
pair_coeff   1   3  lj/charmm/coul/long    0.001520  2.387609  0.001520  2.387609 #HRA2  HGA2
pair_coeff   1   4  lj/charmm/coul/long    0.001257  2.387609  0.001257  2.387609 #HRA2  HGA3
pair_coeff   1   5  lj/charmm/coul/long    0.001150  3.153782  0.001150  3.153782 #HRA2  CG2R53
pair_coeff   1   6  lj/charmm/coul/long    0.001454  2.975602  0.000808  2.886512 #HRA2  CG311
pair_coeff   1   7  lj/charmm/coul/long    0.001922  2.984511  0.000808  2.886512 #HRA2  CG321
pair_coeff   1   8  lj/charmm/coul/long    0.002267  3.020147  0.000808  2.886512 #HRA2  CG331
pair_coeff   1   9  lj/charmm/coul/long    0.001988  2.993420  0.000808  2.886512 #HRA2  CG3C52
pair_coeff   1  10  lj/charmm/coul/long    0.003630  2.841967  0.003630  2.841967 #HRA2  NG2R53
pair_coeff   1  11  lj/charmm/coul/long    0.002811  2.708333  0.002811  2.441063 #HRA2  OG2D1
pair_coeff   1  12  lj/charmm/coul/long    0.001520  2.387609  0.001520  2.387609 #HRA2  HCA2
pair_coeff   1  13  lj/charmm/coul/long    0.001739  1.393811  0.001739  1.393811 #HRA2  HCP1
pair_coeff   1  14  lj/charmm/coul/long    0.001922  2.984511  0.000808  2.886512 #HRA2  CC32A
pair_coeff   1  15  lj/charmm/coul/long    0.003558  2.766240  0.003558  2.766240 #HRA2  OC311
pair_coeff   2   2  lj/charmm/coul/long    0.001950  2.387609  0.001950  2.387609 #HGA1  HGA1
pair_coeff   2   3  lj/charmm/coul/long    0.001722  2.387609  0.001722  2.387609 #HGA1  HGA2
pair_coeff   2   4  lj/charmm/coul/long    0.001424  2.387609  0.001424  2.387609 #HGA1  HGA3
pair_coeff   2   5  lj/charmm/coul/long    0.001302  3.153782  0.001302  3.153782 #HGA1  CG2R53
pair_coeff   2   6  lj/charmm/coul/long    0.001646  2.975602  0.000916  2.886512 #HGA1  CG311
pair_coeff   2   7  lj/charmm/coul/long    0.002177  2.984511  0.000916  2.886512 #HGA1  CG321
pair_coeff   2   8  lj/charmm/coul/long    0.002567  3.020147  0.000916  2.886512 #HGA1  CG331
pair_coeff   2   9  lj/charmm/coul/long    0.002252  2.993420  0.000916  2.886512 #HGA1  CG3C52
pair_coeff   2  10  lj/charmm/coul/long    0.004112  2.841967  0.004112  2.841967 #HGA1  NG2R53
pair_coeff   2  11  lj/charmm/coul/long    0.003184  2.708333  0.003184  2.441063 #HGA1  OG2D1
pair_coeff   2  12  lj/charmm/coul/long    0.001722  2.387609  0.001722  2.387609 #HGA1  HCA2
pair_coeff   2  13  lj/charmm/coul/long    0.001970  1.393811  0.001970  1.393811 #HGA1  HCP1
pair_coeff   2  14  lj/charmm/coul/long    0.002177  2.984511  0.000916  2.886512 #HGA1  CC32A
pair_coeff   2  15  lj/charmm/coul/long    0.004030  2.766240  0.004030  2.766240 #HGA1  OC311
pair_coeff   3   3  lj/charmm/coul/long    0.001520  2.387609  0.001520  2.387609 #HGA2  HGA2
pair_coeff   3   4  lj/charmm/coul/long    0.001257  2.387609  0.001257  2.387609 #HGA2  HGA3
pair_coeff   3   5  lj/charmm/coul/long    0.001150  3.153782  0.001150  3.153782 #HGA2  CG2R53
pair_coeff   3   6  lj/charmm/coul/long    0.001454  2.975602  0.000808  2.886512 #HGA2  CG311
pair_coeff   3   7  lj/charmm/coul/long    0.001922  2.984511  0.000808  2.886512 #HGA2  CG321
pair_coeff   3   8  lj/charmm/coul/long    0.002267  3.020147  0.000808  2.886512 #HGA2  CG331
pair_coeff   3   9  lj/charmm/coul/long    0.001988  2.993420  0.000808  2.886512 #HGA2  CG3C52
pair_coeff   3  10  lj/charmm/coul/long    0.003630  2.841967  0.003630  2.841967 #HGA2  NG2R53
pair_coeff   3  11  lj/charmm/coul/long    0.002811  2.708333  0.002811  2.441063 #HGA2  OG2D1
pair_coeff   3  12  lj/charmm/coul/long    0.001520  2.387609  0.001520  2.387609 #HGA2  HCA2
pair_coeff   3  13  lj/charmm/coul/long    0.001739  1.393811  0.001739  1.393811 #HGA2  HCP1
pair_coeff   3  14  lj/charmm/coul/long    0.001922  2.984511  0.000808  2.886512 #HGA2  CC32A
pair_coeff   3  15  lj/charmm/coul/long    0.003558  2.766240  0.003558  2.766240 #HGA2  OC311
pair_coeff   4   4  lj/charmm/coul/long    0.001040  2.387609  0.001040  2.387609 #HGA3  HGA3
pair_coeff   4   5  lj/charmm/coul/long    0.000951  3.153782  0.000951  3.153782 #HGA3  CG2R53
pair_coeff   4   6  lj/charmm/coul/long    0.001202  2.975602  0.000669  2.886512 #HGA3  CG311
pair_coeff   4   7  lj/charmm/coul/long    0.001590  2.984511  0.000669  2.886512 #HGA3  CG321
pair_coeff   4   8  lj/charmm/coul/long    0.001875  3.020147  0.000669  2.886512 #HGA3  CG331
pair_coeff   4   9  lj/charmm/coul/long    0.001644  2.993420  0.000669  2.886512 #HGA3  CG3C52
pair_coeff   4  10  lj/charmm/coul/long    0.003003  2.841967  0.003003  2.841967 #HGA3  NG2R53
pair_coeff   4  11  lj/charmm/coul/long    0.002326  2.708333  0.002326  2.441063 #HGA3  OG2D1
pair_coeff   4  12  lj/charmm/coul/long    0.001257  2.387609  0.001257  2.387609 #HGA3  HCA2
pair_coeff   4  13  lj/charmm/coul/long    0.001439  1.393811  0.001439  1.393811 #HGA3  HCP1
pair_coeff   4  14  lj/charmm/coul/long    0.001590  2.984511  0.000669  2.886512 #HGA3  CC32A
pair_coeff   4  15  lj/charmm/coul/long    0.002943  2.766240  0.002943  2.766240 #HGA3  OC311
pair_coeff   5   5  lj/charmm/coul/long    0.000870  3.919954  0.000870  3.919954 #CG2R53CG2R53
pair_coeff   5   6  lj/charmm/coul/long    0.001100  3.741775  0.000612  3.652685 #CG2R53CG311
pair_coeff   5   7  lj/charmm/coul/long    0.001454  3.750684  0.000612  3.652685 #CG2R53CG321
pair_coeff   5   8  lj/charmm/coul/long    0.001715  3.786320  0.000612  3.652685 #CG2R53CG331
pair_coeff   5   9  lj/charmm/coul/long    0.001504  3.759593  0.000612  3.652685 #CG2R53CG3C52
pair_coeff   5  10  lj/charmm/coul/long    0.002746  3.608140  0.002746  3.608140 #CG2R53NG2R53
pair_coeff   5  11  lj/charmm/coul/long    0.002127  3.474505  0.002127  3.207235 #CG2R53OG2D1
pair_coeff   5  12  lj/charmm/coul/long    0.001150  3.153782  0.001150  3.153782 #CG2R53HCA2
pair_coeff   5  13  lj/charmm/coul/long    0.001316  2.159984  0.001316  2.159984 #CG2R53HCP1
pair_coeff   5  14  lj/charmm/coul/long    0.001454  3.750684  0.000612  3.652685 #CG2R53CC32A
pair_coeff   5  15  lj/charmm/coul/long    0.002692  3.532413  0.002692  3.532413 #CG2R53OC311
pair_coeff   6   6  lj/charmm/coul/long    0.001390  3.563595  0.000430  3.385415 #CG311 CG311
pair_coeff   6   7  lj/charmm/coul/long    0.001838  3.572504  0.000430  3.385415 #CG311 CG321
pair_coeff   6   8  lj/charmm/coul/long    0.002168  3.608140  0.000430  3.385415 #CG311 CG331
pair_coeff   6   9  lj/charmm/coul/long    0.001901  3.581413  0.000430  3.385415 #CG311 CG3C52
pair_coeff   6  10  lj/charmm/coul/long    0.003471  3.429960  0.001931  3.340870 #CG311 NG2R53
pair_coeff   6  11  lj/charmm/coul/long    0.002688  3.296326  0.001495  2.939966 #CG311 OG2D1
pair_coeff   6  12  lj/charmm/coul/long    0.001454  2.975602  0.000808  2.886512 #CG311 HCA2
pair_coeff   6  13  lj/charmm/coul/long    0.001663  1.981804  0.000925  1.892714 #CG311 HCP1
pair_coeff   6  14  lj/charmm/coul/long    0.001838  3.572504  0.000430  3.385415 #CG311 CC32A
pair_coeff   6  15  lj/charmm/coul/long    0.003403  3.354233  0.001893  3.265143 #CG311 OC311
pair_coeff   7   7  lj/charmm/coul/long    0.002430  3.581413  0.000430  3.385415 #CG321 CG321
pair_coeff   7   8  lj/charmm/coul/long    0.002866  3.617049  0.000430  3.385415 #CG321 CG331
pair_coeff   7   9  lj/charmm/coul/long    0.002514  3.590322  0.000430  3.385415 #CG321 CG3C52
pair_coeff   7  10  lj/charmm/coul/long    0.004590  3.438869  0.001931  3.340870 #CG321 NG2R53
pair_coeff   7  11  lj/charmm/coul/long    0.003555  3.305235  0.001495  2.939966 #CG321 OG2D1
pair_coeff   7  12  lj/charmm/coul/long    0.001922  2.984511  0.000808  2.886512 #CG321 HCA2
pair_coeff   7  13  lj/charmm/coul/long    0.002199  1.990713  0.000925  1.892714 #CG321 HCP1
pair_coeff   7  14  lj/charmm/coul/long    0.002430  3.581413  0.000430  3.385415 #CG321 CC32A
pair_coeff   7  15  lj/charmm/coul/long    0.004499  3.363142  0.001893  3.265143 #CG321 OC311
pair_coeff   8   8  lj/charmm/coul/long    0.003380  3.652685  0.000430  3.385415 #CG331 CG331
pair_coeff   8   9  lj/charmm/coul/long    0.002964  3.625958  0.000430  3.385415 #CG331 CG3C52
pair_coeff   8  10  lj/charmm/coul/long    0.005413  3.474505  0.001931  3.340870 #CG331 NG2R53
pair_coeff   8  11  lj/charmm/coul/long    0.004192  3.340871  0.001495  2.939966 #CG331 OG2D1
pair_coeff   8  12  lj/charmm/coul/long    0.002267  3.020147  0.000808  2.886512 #CG331 HCA2
pair_coeff   8  13  lj/charmm/coul/long    0.002593  2.026349  0.000925  1.892714 #CG331 HCP1
pair_coeff   8  14  lj/charmm/coul/long    0.002866  3.617049  0.000430  3.385415 #CG331 CC32A
pair_coeff   8  15  lj/charmm/coul/long    0.005306  3.398778  0.001893  3.265143 #CG331 OC311
pair_coeff   9   9  lj/charmm/coul/long    0.002600  3.599231  0.000430  3.385415 #CG3C52CG3C52
pair_coeff   9  10  lj/charmm/coul/long    0.004748  3.447778  0.001931  3.340870 #CG3C52NG2R53
pair_coeff   9  11  lj/charmm/coul/long    0.003677  3.314144  0.001495  2.939966 #CG3C52OG2D1
pair_coeff   9  12  lj/charmm/coul/long    0.001988  2.993420  0.000808  2.886512 #CG3C52HCA2
pair_coeff   9  13  lj/charmm/coul/long    0.002275  1.999622  0.000925  1.892714 #CG3C52HCP1
pair_coeff   9  14  lj/charmm/coul/long    0.002514  3.590322  0.000430  3.385415 #CG3C52CC32A
pair_coeff   9  15  lj/charmm/coul/long    0.004654  3.372051  0.001893  3.265143 #CG3C52OC311
pair_coeff  10  10  lj/charmm/coul/long    0.008670  3.296325  0.008670  3.296325 #NG2R53NG2R53
pair_coeff  10  11  lj/charmm/coul/long    0.006714  3.162691  0.006714  2.895421 #NG2R53OG2D1
pair_coeff  10  12  lj/charmm/coul/long    0.003630  2.841967  0.003630  2.841967 #NG2R53HCA2
pair_coeff  10  13  lj/charmm/coul/long    0.004154  1.848169  0.004154  1.848169 #NG2R53HCP1
pair_coeff  10  14  lj/charmm/coul/long    0.004590  3.438869  0.001931  3.340870 #NG2R53CC32A
pair_coeff  10  15  lj/charmm/coul/long    0.008498  3.220598  0.008498  3.220598 #NG2R53OC311
pair_coeff  11  11  lj/charmm/coul/long    0.005200  3.029056  0.005200  2.494516 #OG2D1 OG2D1
pair_coeff  11  12  lj/charmm/coul/long    0.002811  2.708333  0.002811  2.441063 #OG2D1 HCA2
pair_coeff  11  13  lj/charmm/coul/long    0.003217  1.714535  0.003217  1.447265 #OG2D1 HCP1
pair_coeff  11  14  lj/charmm/coul/long    0.003555  3.305235  0.001495  2.939966 #OG2D1 CC32A
pair_coeff  11  15  lj/charmm/coul/long    0.006581  3.086964  0.006581  2.819694 #OG2D1 OC311
pair_coeff  12  12  lj/charmm/coul/long    0.001520  2.387609  0.001520  2.387609 #HCA2  HCA2
pair_coeff  12  13  lj/charmm/coul/long    0.001739  1.393811  0.001739  1.393811 #HCA2  HCP1
pair_coeff  12  14  lj/charmm/coul/long    0.001922  2.984511  0.000808  2.886512 #HCA2  CC32A
pair_coeff  12  15  lj/charmm/coul/long    0.003558  2.766240  0.003558  2.766240 #HCA2  OC311
pair_coeff  13  13  lj/charmm/coul/long    0.001990  0.400014  0.001990  0.400014 #HCP1  HCP1
pair_coeff  13  14  lj/charmm/coul/long    0.002199  1.990713  0.000925  1.892714 #HCP1  CC32A
pair_coeff  13  15  lj/charmm/coul/long    0.004071  1.772443  0.004071  1.772443 #HCP1  OC311
pair_coeff  14  14  lj/charmm/coul/long    0.002430  3.581413  0.000430  3.385415 #CC32A CC32A
pair_coeff  14  15  lj/charmm/coul/long    0.004499  3.363142  0.001893  3.265143 #CC32A OC311
pair_coeff  15  15  lj/charmm/coul/long    0.008330  3.144872  0.008330  3.144872 #OC311 OC311


special_bonds   charmm

# ----------------- Run Section -----------------

timestep        0.001

minimize	1.0e-3 1.0e-5 1000 10000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- Pair style momb: doi:10.1021/jp412098n

@Article{pair_momb_2015,
title = {A Force Field for Describing the Polyvinylpyrrolidone-Mediated
    Solution-Phase Synthesis of Shape-Selective {Ag} Nanoparticles},
volume = {118},
number = {6},
url = {https://doi.org/10.1021/jp412098n},
doi = {10.1021/jp412098n},
journal = {J.~Phys.\ Chem.~C},
author = {Zhou, Ya and Wissam A. Saidi and Kristen A. Fichthorn},
year = {2014},
pages = {3366--3374}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

PPPM initialization ...
  using 12-bit tables for long-range coulomb
  G vector (1/distance) = 0.22485644
  grid = 27 27 64
  stencil order = 5
  estimated absolute RMS force accuracy = 0.00015081006
  estimated relative force accuracy = 1.0473179e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 79764 46656
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:246)
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 14
  ghost atom cutoff = 14
  binsize = 7, bins = 8 8 23
  5 neighbor lists, perpetual/occasional/extra = 5 0 0
  (1) pair eam/fs, perpetual, skip from (5)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (2) pair lj/charmm/coul/long, perpetual, skip from (5)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (3) pair momb, perpetual, skip from (5)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (4) pair morse, perpetual, copy from (3)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
  (5) neighbor class addition, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 101 | 101 | 101 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -10035.476      218.18376     -9817.2918     -1066.9141    
         9   0             -10244.892      211.35072     -10033.541     -3283.8638    
Loop time of 0.852955 on 1 procs for 9 steps with 18146 atoms

99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
     -9817.29176079907  -10023.8875858892  -10033.5414015932
  Force two-norm initial, final = 76.923283 27.354747
  Force max component initial, final = 11.865813 7.3788214
  Final line search alpha, max atom move = 0.047294356 0.3489766
  Iterations, force evaluations = 9 11

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.76795    | 0.76795    | 0.76795    |   0.0 | 90.03
Bond    | 0.023124   | 0.023124   | 0.023124   |   0.0 |  2.71
Kspace  | 0.057877   | 0.057877   | 0.057877   |   0.0 |  6.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0011815  | 0.0011815  | 0.0011815  |   0.0 |  0.14
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.002825   |            |       |  0.33

Nlocal:          18146 ave       18146 max       18146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          29277 ave       29277 max       29277 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Ave special neighs/atom = 5.9236195
Neighbor list builds = 0
Dangerous builds = 0
reset_timestep  0

velocity        all create 413.0 12378 dist gaussian

thermo          10
thermo_style    custom step pe ke etotal temp press pxx pyy pzz

variable STEP equal step
variable PE equal pe
variable KE equal ke
variable ETOTAL equal etotal
variable TEMP equal temp
variable VOL equal vol
variable PRESS equal press
variable LX equal lx
variable LZ equal lz
variable PXX equal pxx
variable PYY equal pyy
variable PZZ equal pzz

fix             1 all nvt temp 413.0 413.0 0.1 fixedpoint 0.0 0.0 0.0
#fix 			thermo_output all print 2000 "${STEP} ${PE} ${KE} ${ETOTAL} ${TEMP} ${VOL} ${PRESS} ${LX} ${LZ} ${PXX} ${PYY} ${PZZ}" file thermo.lammps title "# Step PotEng KinEng TotEng Temp Volume Press Lx Lz Pxx Pyy Pzz"

#dump		    1 all custom 10 traj_npt.lammpstrj id mol type x y z ix iy iz

run             100
PPPM initialization ...
  using 12-bit tables for long-range coulomb
  G vector (1/distance) = 0.22485644
  grid = 27 27 64
  stencil order = 5
  estimated absolute RMS force accuracy = 0.00015081006
  estimated relative force accuracy = 1.0473179e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 79764 46656
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:246)
Per MPI rank memory allocation (min/avg/max) = 97.63 | 97.63 | 97.63 Mbytes
   Step         PotEng         KinEng         TotEng          Temp          Press           Pxx            Pyy            Pzz      
         0  -10033.541      968.66066     -9064.8807      413           -1034.7035      5221.7759     -4827.0746     -3498.8119    
        10  -9717.5642      663.69058     -9053.8736      282.97238     -392.07159      5076.3828     -3643.5899     -2609.0077    
        20  -9592.3732      550.97993     -9041.3932      234.91685     -737.21302      4729.9671     -4234.1008     -2707.5054    
        30  -9689.9997      645.41352     -9044.5862      275.17974     -1095.6906      5368.8359     -5243.8526     -3412.0551    
        40  -9721.5122      675.86683     -9045.6454      288.16387     -138.73961      6292.4671     -3623.6807     -3085.0052    
        50  -9576.7583      544.96028     -9031.798       232.3503      -552.64218      4683.2668     -3286.1478     -3055.0455    
        60  -9542.5531      522.39339     -9020.1597      222.72864     -1044.0254      3675.0272     -3821.1016     -2986.0017    
        70  -9572.4447      551.73535     -9020.7093      235.23893      132.77199      4550.5092     -2208.7445     -1943.4487    
        80  -9684.4674      666.4064      -9018.061       284.1303       999.6041       3345.5105     -202.16366     -144.53458    
        90  -9553.3377      550.82743     -9002.5103      234.85183     -1291.4189      1264.315      -2496.9659     -2641.6058    
       100  -9551.9716      560.31802     -8991.6536      238.89825     -1189.4791      1842.8208     -3025.5223     -2385.7357    
Loop time of 6.60301 on 1 procs for 100 steps with 18146 atoms

Performance: 1.308 ns/day, 18.342 hours/ns, 15.145 timesteps/s, 274.814 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4977     | 5.4977     | 5.4977     |   0.0 | 83.26
Bond    | 0.15693    | 0.15693    | 0.15693    |   0.0 |  2.38
Kspace  | 0.47843    | 0.47843    | 0.47843    |   0.0 |  7.25
Neigh   | 0.43476    | 0.43476    | 0.43476    |   0.0 |  6.58
Comm    | 0.011846   | 0.011846   | 0.011846   |   0.0 |  0.18
Output  | 0.0010921  | 0.0010921  | 0.0010921  |   0.0 |  0.02
Modify  | 0.017368   | 0.017368   | 0.017368   |   0.0 |  0.26
Other   |            | 0.004924   |            |       |  0.07

Nlocal:          18146 ave       18146 max       18146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          29127 ave       29127 max       29127 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Ave special neighs/atom = 5.9236195
Neighbor list builds = 5
Dangerous builds = 0
Total wall time: 0:00:07
